data_7390 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7390 _Entry.Title ; Solution model of crosslinked complex of cytochrome c and adrenodoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-12 _Entry.Accession_date 2007-06-12 _Entry.Last_release_date 2008-06-12 _Entry.Original_release_date 2008-06-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xingfu Xu . . . 7390 2 Wolfgang Reinle . . . 7390 3 Frank Hannemann . . . 7390 4 Peter Konarev . V. . 7390 5 Dmitri Svergun . I. . 7390 6 Rita Bernhardt . . . 7390 7 Marcellus Ubbink . . . 7390 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 7390 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '2Fe2S Ferredoxin' . 7390 Adrenodoxin . 7390 'Crosslinked complex' . 7390 'Cytochrome c' . 7390 'Electron transport' . 7390 'encounter complex' . 7390 'Paramagnetic relaxation enhancement' . 7390 'Pseudocontact shift' . 7390 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 7390 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 146 7390 '1H chemical shifts' 146 7390 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-06-12 2007-06-12 original author . 7390 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15301 'oxidized form' 7390 PDB 1AYF . 7390 PDB 1YCC . 7390 PDB 2JQR 'BMRB Entry Tracking System' 7390 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7390 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18439013 _Citation.Full_citation . _Citation.Title 'Dynamics in a pure encounter complex of two proteins studied by solution scattering and paramagnetic NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 130 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6395 _Citation.Page_last 6403 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xingfu Xu . . . 7390 1 2 Wolfgang Reinle . . . 7390 1 3 Frank Hannemann . . . 7390 1 4 Peter Konarev . V. . 7390 1 5 Dmitri Svergun . I. . 7390 1 6 Rita Bernhardt . . . 7390 1 7 Marcellus Ubbink . . . 7390 1 stop_ save_ save_Reference1 _Citation.Sf_category citations _Citation.Sf_framecode Reference1 _Citation.Entry_ID 7390 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'HIGH-RESOLUTION REFINEMENT OF YEAST ISO-1-CYTOCHROME C AND COMPARISONS WITH OTHER EUKARYOTIC CYTOCHROMES C' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 214 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 527 _Citation.Page_last 555 _Citation.Year 1990 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gordon Louie . V. . 7390 2 2 Gary Brayer . D. . 7390 2 stop_ save_ save_Reference2 _Citation.Sf_category citations _Citation.Sf_framecode Reference2 _Citation.Entry_ID 7390 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9551550 _Citation.Full_citation . _Citation.Title 'New aspects of electron transfer revealed by the crystal structure of a truncated bovine adrenodoxin, Adx(4-1080' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 269 _Citation.Page_last 280 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Muller . . . 7390 3 2 Jurgen Muller . J. . 7390 3 3 Yves Muller . A. . 7390 3 4 Heike Uhlmann . . . 7390 3 5 Rita Bernhardt . . . 7390 3 6 Udo Heinemann . . . 7390 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7390 _Assembly.ID 1 _Assembly.Name CcV28C_AdxL80C _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'reduced form' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CcV28C 1 $Cytc A . yes native no no . . . 7390 1 2 AdxL80C 2 $Adx B . yes native no no . . . 7390 1 3 'HEME C' 3 $HEC C . no native no no . . . 7390 1 4 'FE2/S2 (INORGANIC) CLUSTER' 4 $FES D . no native no no . . . 7390 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 33 33 SG . 2 . 2 CYS 77 77 SG . . . . . . . . . . 7390 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . 1 1 1 CYS 33 33 HG . 28 CYS HG 7390 1 . 2 2 2 CYS 77 77 HG . 80 CYS HG 7390 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1AYF . . X-ray . 'X-ray structure of adrenodoxin which is used for the rigid body modelling in this study' . 7390 1 yes PDB 1YCC . . X-ray . 'X-ray structure of cytochrome c which is used for the rigid body modelling in this study' . 7390 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cytc _Entity.Sf_category entity _Entity.Sf_framecode Cytc _Entity.Entry_ID 7390 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cytc _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKCGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEYLTNPKKYI PGTKMAFGGLKKEKDRNDLI TYLKKATE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues -4-0 represent a non-native tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Cytochrome c iso-1' _Entity.Mutation 'V28C, C102T' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1YCC . 'Cyt c' . . . . . . . . . . . . . . 7390 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -4 THR . 7390 1 2 -3 GLU . 7390 1 3 -2 PHE . 7390 1 4 -1 LYS . 7390 1 5 0 ALA . 7390 1 6 1 GLY . 7390 1 7 2 SER . 7390 1 8 3 ALA . 7390 1 9 4 LYS . 7390 1 10 5 LYS . 7390 1 11 6 GLY . 7390 1 12 7 ALA . 7390 1 13 8 THR . 7390 1 14 9 LEU . 7390 1 15 10 PHE . 7390 1 16 11 LYS . 7390 1 17 12 THR . 7390 1 18 13 ARG . 7390 1 19 14 CYS . 7390 1 20 15 LEU . 7390 1 21 16 GLN . 7390 1 22 17 CYS . 7390 1 23 18 HIS . 7390 1 24 19 THR . 7390 1 25 20 VAL . 7390 1 26 21 GLU . 7390 1 27 22 LYS . 7390 1 28 23 GLY . 7390 1 29 24 GLY . 7390 1 30 25 PRO . 7390 1 31 26 HIS . 7390 1 32 27 LYS . 7390 1 33 28 CYS . 7390 1 34 29 GLY . 7390 1 35 30 PRO . 7390 1 36 31 ASN . 7390 1 37 32 LEU . 7390 1 38 33 HIS . 7390 1 39 34 GLY . 7390 1 40 35 ILE . 7390 1 41 36 PHE . 7390 1 42 37 GLY . 7390 1 43 38 ARG . 7390 1 44 39 HIS . 7390 1 45 40 SER . 7390 1 46 41 GLY . 7390 1 47 42 GLN . 7390 1 48 43 ALA . 7390 1 49 44 GLU . 7390 1 50 45 GLY . 7390 1 51 46 TYR . 7390 1 52 47 SER . 7390 1 53 48 TYR . 7390 1 54 49 THR . 7390 1 55 50 ASP . 7390 1 56 51 ALA . 7390 1 57 52 ASN . 7390 1 58 53 ILE . 7390 1 59 54 LYS . 7390 1 60 55 LYS . 7390 1 61 56 ASN . 7390 1 62 57 VAL . 7390 1 63 58 LEU . 7390 1 64 59 TRP . 7390 1 65 60 ASP . 7390 1 66 61 GLU . 7390 1 67 62 ASN . 7390 1 68 63 ASN . 7390 1 69 64 MET . 7390 1 70 65 SER . 7390 1 71 66 GLU . 7390 1 72 67 TYR . 7390 1 73 68 LEU . 7390 1 74 69 THR . 7390 1 75 70 ASN . 7390 1 76 71 PRO . 7390 1 77 72 LYS . 7390 1 78 73 LYS . 7390 1 79 74 TYR . 7390 1 80 75 ILE . 7390 1 81 76 PRO . 7390 1 82 77 GLY . 7390 1 83 78 THR . 7390 1 84 79 LYS . 7390 1 85 80 MET . 7390 1 86 81 ALA . 7390 1 87 82 PHE . 7390 1 88 83 GLY . 7390 1 89 84 GLY . 7390 1 90 85 LEU . 7390 1 91 86 LYS . 7390 1 92 87 LYS . 7390 1 93 88 GLU . 7390 1 94 89 LYS . 7390 1 95 90 ASP . 7390 1 96 91 ARG . 7390 1 97 92 ASN . 7390 1 98 93 ASP . 7390 1 99 94 LEU . 7390 1 100 95 ILE . 7390 1 101 96 THR . 7390 1 102 97 TYR . 7390 1 103 98 LEU . 7390 1 104 99 LYS . 7390 1 105 100 LYS . 7390 1 106 101 ALA . 7390 1 107 102 THR . 7390 1 108 103 GLU . 7390 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 7390 1 . GLU 2 2 7390 1 . PHE 3 3 7390 1 . LYS 4 4 7390 1 . ALA 5 5 7390 1 . GLY 6 6 7390 1 . SER 7 7 7390 1 . ALA 8 8 7390 1 . LYS 9 9 7390 1 . LYS 10 10 7390 1 . GLY 11 11 7390 1 . ALA 12 12 7390 1 . THR 13 13 7390 1 . LEU 14 14 7390 1 . PHE 15 15 7390 1 . LYS 16 16 7390 1 . THR 17 17 7390 1 . ARG 18 18 7390 1 . CYS 19 19 7390 1 . LEU 20 20 7390 1 . GLN 21 21 7390 1 . CYS 22 22 7390 1 . HIS 23 23 7390 1 . THR 24 24 7390 1 . VAL 25 25 7390 1 . GLU 26 26 7390 1 . LYS 27 27 7390 1 . GLY 28 28 7390 1 . GLY 29 29 7390 1 . PRO 30 30 7390 1 . HIS 31 31 7390 1 . LYS 32 32 7390 1 . CYS 33 33 7390 1 . GLY 34 34 7390 1 . PRO 35 35 7390 1 . ASN 36 36 7390 1 . LEU 37 37 7390 1 . HIS 38 38 7390 1 . GLY 39 39 7390 1 . ILE 40 40 7390 1 . PHE 41 41 7390 1 . GLY 42 42 7390 1 . ARG 43 43 7390 1 . HIS 44 44 7390 1 . SER 45 45 7390 1 . GLY 46 46 7390 1 . GLN 47 47 7390 1 . ALA 48 48 7390 1 . GLU 49 49 7390 1 . GLY 50 50 7390 1 . TYR 51 51 7390 1 . SER 52 52 7390 1 . TYR 53 53 7390 1 . THR 54 54 7390 1 . ASP 55 55 7390 1 . ALA 56 56 7390 1 . ASN 57 57 7390 1 . ILE 58 58 7390 1 . LYS 59 59 7390 1 . LYS 60 60 7390 1 . ASN 61 61 7390 1 . VAL 62 62 7390 1 . LEU 63 63 7390 1 . TRP 64 64 7390 1 . ASP 65 65 7390 1 . GLU 66 66 7390 1 . ASN 67 67 7390 1 . ASN 68 68 7390 1 . MET 69 69 7390 1 . SER 70 70 7390 1 . GLU 71 71 7390 1 . TYR 72 72 7390 1 . LEU 73 73 7390 1 . THR 74 74 7390 1 . ASN 75 75 7390 1 . PRO 76 76 7390 1 . LYS 77 77 7390 1 . LYS 78 78 7390 1 . TYR 79 79 7390 1 . ILE 80 80 7390 1 . PRO 81 81 7390 1 . GLY 82 82 7390 1 . THR 83 83 7390 1 . LYS 84 84 7390 1 . MET 85 85 7390 1 . ALA 86 86 7390 1 . PHE 87 87 7390 1 . GLY 88 88 7390 1 . GLY 89 89 7390 1 . LEU 90 90 7390 1 . LYS 91 91 7390 1 . LYS 92 92 7390 1 . GLU 93 93 7390 1 . LYS 94 94 7390 1 . ASP 95 95 7390 1 . ARG 96 96 7390 1 . ASN 97 97 7390 1 . ASP 98 98 7390 1 . LEU 99 99 7390 1 . ILE 100 100 7390 1 . THR 101 101 7390 1 . TYR 102 102 7390 1 . LEU 103 103 7390 1 . LYS 104 104 7390 1 . LYS 105 105 7390 1 . ALA 106 106 7390 1 . THR 107 107 7390 1 . GLU 108 108 7390 1 stop_ save_ save_Adx _Entity.Sf_category entity _Entity.Sf_framecode Adx _Entity.Entry_ID 7390 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Adx _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EDKITVHFINRDGETLTTKG KIGDSLLDVVVQNNLDIDGF GACEGTLACSTCHLIFEQHI FEKLEAITDEENDMLDCAYG LTDRSRLGCQISLTKAMDNM TVRVP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 6,K _Entity.Polymer_author_seq_details 'The first two residues have no coordinates in AYF' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment Adx4-108 _Entity.Mutation 'L80C, C95S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1AYF . Adx . . . . . . . . . . . . . . 7390 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 4 GLU . 7390 2 2 5 ASP . 7390 2 3 6 LYS . 7390 2 4 7 ILE . 7390 2 5 8 THR . 7390 2 6 9 VAL . 7390 2 7 10 HIS . 7390 2 8 11 PHE . 7390 2 9 12 ILE . 7390 2 10 13 ASN . 7390 2 11 14 ARG . 7390 2 12 15 ASP . 7390 2 13 16 GLY . 7390 2 14 17 GLU . 7390 2 15 18 THR . 7390 2 16 19 LEU . 7390 2 17 20 THR . 7390 2 18 21 THR . 7390 2 19 22 LYS . 7390 2 20 23 GLY . 7390 2 21 24 LYS . 7390 2 22 25 ILE . 7390 2 23 26 GLY . 7390 2 24 27 ASP . 7390 2 25 28 SER . 7390 2 26 29 LEU . 7390 2 27 30 LEU . 7390 2 28 31 ASP . 7390 2 29 32 VAL . 7390 2 30 33 VAL . 7390 2 31 34 VAL . 7390 2 32 35 GLN . 7390 2 33 36 ASN . 7390 2 34 37 ASN . 7390 2 35 38 LEU . 7390 2 36 39 ASP . 7390 2 37 40 ILE . 7390 2 38 41 ASP . 7390 2 39 42 GLY . 7390 2 40 43 PHE . 7390 2 41 44 GLY . 7390 2 42 45 ALA . 7390 2 43 46 CYS . 7390 2 44 47 GLU . 7390 2 45 48 GLY . 7390 2 46 49 THR . 7390 2 47 50 LEU . 7390 2 48 51 ALA . 7390 2 49 52 CYS . 7390 2 50 53 SER . 7390 2 51 54 THR . 7390 2 52 55 CYS . 7390 2 53 56 HIS . 7390 2 54 57 LEU . 7390 2 55 58 ILE . 7390 2 56 59 PHE . 7390 2 57 60 GLU . 7390 2 58 61 GLN . 7390 2 59 62 HIS . 7390 2 60 63 ILE . 7390 2 61 64 PHE . 7390 2 62 65 GLU . 7390 2 63 66 LYS . 7390 2 64 67 LEU . 7390 2 65 68 GLU . 7390 2 66 69 ALA . 7390 2 67 70 ILE . 7390 2 68 71 THR . 7390 2 69 72 ASP . 7390 2 70 73 GLU . 7390 2 71 74 GLU . 7390 2 72 75 ASN . 7390 2 73 76 ASP . 7390 2 74 77 MET . 7390 2 75 78 LEU . 7390 2 76 79 ASP . 7390 2 77 80 CYS . 7390 2 78 81 ALA . 7390 2 79 82 TYR . 7390 2 80 83 GLY . 7390 2 81 84 LEU . 7390 2 82 85 THR . 7390 2 83 86 ASP . 7390 2 84 87 ARG . 7390 2 85 88 SER . 7390 2 86 89 ARG . 7390 2 87 90 LEU . 7390 2 88 91 GLY . 7390 2 89 92 CYS . 7390 2 90 93 GLN . 7390 2 91 94 ILE . 7390 2 92 95 SER . 7390 2 93 96 LEU . 7390 2 94 97 THR . 7390 2 95 98 LYS . 7390 2 96 99 ALA . 7390 2 97 100 MET . 7390 2 98 101 ASP . 7390 2 99 102 ASN . 7390 2 100 103 MET . 7390 2 101 104 THR . 7390 2 102 105 VAL . 7390 2 103 106 ARG . 7390 2 104 107 VAL . 7390 2 105 108 PRO . 7390 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 7390 2 . ASP 2 2 7390 2 . LYS 3 3 7390 2 . ILE 4 4 7390 2 . THR 5 5 7390 2 . VAL 6 6 7390 2 . HIS 7 7 7390 2 . PHE 8 8 7390 2 . ILE 9 9 7390 2 . ASN 10 10 7390 2 . ARG 11 11 7390 2 . ASP 12 12 7390 2 . GLY 13 13 7390 2 . GLU 14 14 7390 2 . THR 15 15 7390 2 . LEU 16 16 7390 2 . THR 17 17 7390 2 . THR 18 18 7390 2 . LYS 19 19 7390 2 . GLY 20 20 7390 2 . LYS 21 21 7390 2 . ILE 22 22 7390 2 . GLY 23 23 7390 2 . ASP 24 24 7390 2 . SER 25 25 7390 2 . LEU 26 26 7390 2 . LEU 27 27 7390 2 . ASP 28 28 7390 2 . VAL 29 29 7390 2 . VAL 30 30 7390 2 . VAL 31 31 7390 2 . GLN 32 32 7390 2 . ASN 33 33 7390 2 . ASN 34 34 7390 2 . LEU 35 35 7390 2 . ASP 36 36 7390 2 . ILE 37 37 7390 2 . ASP 38 38 7390 2 . GLY 39 39 7390 2 . PHE 40 40 7390 2 . GLY 41 41 7390 2 . ALA 42 42 7390 2 . CYS 43 43 7390 2 . GLU 44 44 7390 2 . GLY 45 45 7390 2 . THR 46 46 7390 2 . LEU 47 47 7390 2 . ALA 48 48 7390 2 . CYS 49 49 7390 2 . SER 50 50 7390 2 . THR 51 51 7390 2 . CYS 52 52 7390 2 . HIS 53 53 7390 2 . LEU 54 54 7390 2 . ILE 55 55 7390 2 . PHE 56 56 7390 2 . GLU 57 57 7390 2 . GLN 58 58 7390 2 . HIS 59 59 7390 2 . ILE 60 60 7390 2 . PHE 61 61 7390 2 . GLU 62 62 7390 2 . LYS 63 63 7390 2 . LEU 64 64 7390 2 . GLU 65 65 7390 2 . ALA 66 66 7390 2 . ILE 67 67 7390 2 . THR 68 68 7390 2 . ASP 69 69 7390 2 . GLU 70 70 7390 2 . GLU 71 71 7390 2 . ASN 72 72 7390 2 . ASP 73 73 7390 2 . MET 74 74 7390 2 . LEU 75 75 7390 2 . ASP 76 76 7390 2 . CYS 77 77 7390 2 . ALA 78 78 7390 2 . TYR 79 79 7390 2 . GLY 80 80 7390 2 . LEU 81 81 7390 2 . THR 82 82 7390 2 . ASP 83 83 7390 2 . ARG 84 84 7390 2 . SER 85 85 7390 2 . ARG 86 86 7390 2 . LEU 87 87 7390 2 . GLY 88 88 7390 2 . CYS 89 89 7390 2 . GLN 90 90 7390 2 . ILE 91 91 7390 2 . SER 92 92 7390 2 . LEU 93 93 7390 2 . THR 94 94 7390 2 . LYS 95 95 7390 2 . ALA 96 96 7390 2 . MET 97 97 7390 2 . ASP 98 98 7390 2 . ASN 99 99 7390 2 . MET 100 100 7390 2 . THR 101 101 7390 2 . VAL 102 102 7390 2 . ARG 103 103 7390 2 . VAL 104 104 7390 2 . PRO 105 105 7390 2 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 7390 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 7390 3 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 7390 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name FES _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FES . 7390 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7390 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Cytc . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 7390 1 2 2 $Adx . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 7390 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7390 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Cytc . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . PUCcc . . . . . . 7390 1 2 2 $Adx . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli HB101 . . . . . . . . . . . . . . . 'PKKHC, PMIXT' . . . . . . 7390 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 7390 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:19:43 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 7390 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7390 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 7390 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 7390 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 7390 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 7390 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 7390 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 7390 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 7390 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 7390 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 7390 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 7390 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 7390 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 7390 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 7390 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 7390 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 7390 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 7390 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 7390 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 7390 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 7390 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 7390 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 7390 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 7390 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 7390 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 7390 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 7390 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 7390 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 7390 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 7390 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 7390 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 7390 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 7390 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 7390 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 7390 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 7390 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 7390 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 7390 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 7390 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 7390 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 7390 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 7390 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 7390 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 7390 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 7390 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 7390 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 7390 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 7390 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 7390 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 7390 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 7390 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 7390 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 7390 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 7390 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 7390 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 7390 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 7390 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 7390 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 7390 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 7390 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 7390 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 7390 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 7390 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 7390 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 7390 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 7390 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 7390 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 7390 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 7390 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 7390 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 7390 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 7390 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 7390 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 7390 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 7390 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 7390 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 7390 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 7390 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 7390 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 7390 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 7390 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 7390 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 7390 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 7390 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 7390 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 7390 HEC 2 . SING FE NB no N 2 . 7390 HEC 3 . SING FE NC no N 3 . 7390 HEC 4 . SING FE ND no N 4 . 7390 HEC 5 . DOUB CHA C1A no N 5 . 7390 HEC 6 . SING CHA C4D no N 6 . 7390 HEC 7 . SING CHA HHA no N 7 . 7390 HEC 8 . DOUB CHB C4A no N 8 . 7390 HEC 9 . SING CHB C1B no N 9 . 7390 HEC 10 . SING CHB HHB no N 10 . 7390 HEC 11 . DOUB CHC C4B no N 11 . 7390 HEC 12 . SING CHC C1C no N 12 . 7390 HEC 13 . SING CHC HHC no N 13 . 7390 HEC 14 . DOUB CHD C4C no N 14 . 7390 HEC 15 . SING CHD C1D no N 15 . 7390 HEC 16 . SING CHD HHD no N 16 . 7390 HEC 17 . SING NA C1A yes N 17 . 7390 HEC 18 . SING NA C4A yes N 18 . 7390 HEC 19 . SING C1A C2A yes N 19 . 7390 HEC 20 . DOUB C2A C3A yes N 20 . 7390 HEC 21 . SING C2A CAA no N 21 . 7390 HEC 22 . SING C3A C4A yes N 22 . 7390 HEC 23 . SING C3A CMA no N 23 . 7390 HEC 24 . SING CMA HMA1 no N 24 . 7390 HEC 25 . SING CMA HMA2 no N 25 . 7390 HEC 26 . SING CMA HMA3 no N 26 . 7390 HEC 27 . SING CAA CBA no N 27 . 7390 HEC 28 . SING CAA HAA1 no N 28 . 7390 HEC 29 . SING CAA HAA2 no N 29 . 7390 HEC 30 . SING CBA CGA no N 30 . 7390 HEC 31 . SING CBA HBA1 no N 31 . 7390 HEC 32 . SING CBA HBA2 no N 32 . 7390 HEC 33 . DOUB CGA O1A no N 33 . 7390 HEC 34 . SING CGA O2A no N 34 . 7390 HEC 35 . SING O2A H2A no N 35 . 7390 HEC 36 . SING NB C1B yes N 36 . 7390 HEC 37 . SING NB C4B yes N 37 . 7390 HEC 38 . DOUB C1B C2B yes N 38 . 7390 HEC 39 . SING C2B C3B yes N 39 . 7390 HEC 40 . SING C2B CMB no N 40 . 7390 HEC 41 . SING C3B C4B yes N 41 . 7390 HEC 42 . DOUB C3B CAB no E 42 . 7390 HEC 43 . SING CMB HMB1 no N 43 . 7390 HEC 44 . SING CMB HMB2 no N 44 . 7390 HEC 45 . SING CMB HMB3 no N 45 . 7390 HEC 46 . SING CAB CBB no N 46 . 7390 HEC 47 . SING CAB HAB no N 47 . 7390 HEC 48 . SING CBB HBB1 no N 48 . 7390 HEC 49 . SING CBB HBB2 no N 49 . 7390 HEC 50 . SING CBB HBB3 no N 50 . 7390 HEC 51 . SING NC C1C yes N 51 . 7390 HEC 52 . SING NC C4C yes N 52 . 7390 HEC 53 . DOUB C1C C2C yes N 53 . 7390 HEC 54 . SING C2C C3C yes N 54 . 7390 HEC 55 . SING C2C CMC no N 55 . 7390 HEC 56 . SING C3C C4C yes N 56 . 7390 HEC 57 . DOUB C3C CAC no E 57 . 7390 HEC 58 . SING CMC HMC1 no N 58 . 7390 HEC 59 . SING CMC HMC2 no N 59 . 7390 HEC 60 . SING CMC HMC3 no N 60 . 7390 HEC 61 . SING CAC CBC no N 61 . 7390 HEC 62 . SING CAC HAC no N 62 . 7390 HEC 63 . SING CBC HBC1 no N 63 . 7390 HEC 64 . SING CBC HBC2 no N 64 . 7390 HEC 65 . SING CBC HBC3 no N 65 . 7390 HEC 66 . SING ND C1D yes N 66 . 7390 HEC 67 . SING ND C4D yes N 67 . 7390 HEC 68 . DOUB C1D C2D yes N 68 . 7390 HEC 69 . SING C2D C3D yes N 69 . 7390 HEC 70 . SING C2D CMD no N 70 . 7390 HEC 71 . DOUB C3D C4D yes N 71 . 7390 HEC 72 . SING C3D CAD no N 72 . 7390 HEC 73 . SING CMD HMD1 no N 73 . 7390 HEC 74 . SING CMD HMD2 no N 74 . 7390 HEC 75 . SING CMD HMD3 no N 75 . 7390 HEC 76 . SING CAD CBD no N 76 . 7390 HEC 77 . SING CAD HAD1 no N 77 . 7390 HEC 78 . SING CAD HAD2 no N 78 . 7390 HEC 79 . SING CBD CGD no N 79 . 7390 HEC 80 . SING CBD HBD1 no N 80 . 7390 HEC 81 . SING CBD HBD2 no N 81 . 7390 HEC 82 . DOUB CGD O1D no N 82 . 7390 HEC 83 . SING CGD O2D no N 83 . 7390 HEC 84 . SING O2D H2D no N 84 . 7390 HEC stop_ save_ save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 7390 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:20:49 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 7390 FES InChI=1S/2Fe.2S InChI InChI 1.03 7390 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 7390 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 7390 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 7390 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 7390 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7390 FES stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7390 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 7390 FES stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 7390 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 7390 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 7390 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 7390 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 7390 FES 2 . SING FE1 S2 no N 2 . 7390 FES 3 . SING FE2 S1 no N 3 . 7390 FES 4 . SING FE2 S2 no N 4 . 7390 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CcV28C_AdxL80C _Sample.Sf_category sample _Sample.Sf_framecode CcV28C_AdxL80C _Sample.Entry_ID 7390 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CcV28C '[U-98% 15N]' . . 1 $Cytc . . . 0.2 0.6 mM . . . . 7390 1 2 AdxL80C 'natural abundance' . . 2 $Adx . . . 0.2 0.6 mM . . . . 7390 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 7390 1 stop_ save_ save_AdxL80C_CcV28C _Sample.Sf_category sample _Sample.Sf_framecode AdxL80C_CcV28C _Sample.Entry_ID 7390 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AdxL80C '[U-98% 15N]' . . 2 $Adx . . . 0.2 0.6 mM . . . . 7390 2 2 CcV28C 'natural abundance' . . 1 $Cytc . . . 0.2 0.6 mM . . . . 7390 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 7390 2 stop_ save_ save_CcV28C _Sample.Sf_category sample _Sample.Sf_framecode CcV28C _Sample.Entry_ID 7390 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CcV28C '[U-98% 15N]' . . 1 $Cytc . . 1.0 . . mM . . . . 7390 3 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 7390 3 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 7390 3 stop_ save_ save_AdxL80C _Sample.Sf_category sample _Sample.Sf_framecode AdxL80C _Sample.Entry_ID 7390 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AdxL80C '[U-98% 15N]' . . 2 $Adx . . . 0.5 0.8 mM . . . . 7390 4 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 7390 4 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 7390 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 7390 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 7390 1 pressure 1 . atm 7390 1 temperature 285 . K 7390 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 7390 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.4 . M 7390 2 pH 7.4 . pH 7390 2 pressure 1 . atm 7390 2 temperature 301 . K 7390 2 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 7390 _Software.ID 1 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 7390 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7390 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 7390 _Software.ID 2 _Software.Name ANSIG _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 7390 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7390 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 7390 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 7390 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7390 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7390 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 7390 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 'Bruker DMX 600' Bruker DMX . 600 . . . 7390 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7390 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $CcV28C_AdxL80C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $AdxL80C_CcV28C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $CcV28C_AdxL80C isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $AdxL80C_CcV28C isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $CcV28C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $AdxL80C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 4 $AdxL80C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 4 $AdxL80C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7390 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7390 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 7390 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 7390 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Adx_reduced_CL _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Adx_reduced_CL _Assigned_chem_shift_list.Entry_ID 7390 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 7390 1 4 '3D 1H-15N NOESY' . . . 7390 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 2 2 ASP H H 1 8.269 0.005 . 1 . . . . 5 ASP H . 7390 1 2 . 2 2 2 2 ASP N N 15 121.37 0.1 . 1 . . . . 5 ASP N . 7390 1 3 . 2 2 3 3 LYS H H 1 7.761 0.005 . 1 . . . . 6 LYS H . 7390 1 4 . 2 2 3 3 LYS N N 15 118.65 0.1 . 1 . . . . 6 LYS N . 7390 1 5 . 2 2 4 4 ILE H H 1 8.744 0.005 . 1 . . . . 7 ILE H . 7390 1 6 . 2 2 4 4 ILE N N 15 117.16 0.1 . 1 . . . . 7 ILE N . 7390 1 7 . 2 2 5 5 THR H H 1 8.536 0.005 . 1 . . . . 8 THR H . 7390 1 8 . 2 2 5 5 THR N N 15 120.58 0.1 . 1 . . . . 8 THR N . 7390 1 9 . 2 2 6 6 VAL H H 1 8.350 0.005 . 1 . . . . 9 VAL H . 7390 1 10 . 2 2 6 6 VAL N N 15 124.06 0.1 . 1 . . . . 9 VAL N . 7390 1 11 . 2 2 7 7 HIS H H 1 8.323 0.005 . 1 . . . . 10 HIS H . 7390 1 12 . 2 2 7 7 HIS N N 15 124.74 0.1 . 1 . . . . 10 HIS N . 7390 1 13 . 2 2 8 8 PHE H H 1 9.410 0.005 . 1 . . . . 11 PHE H . 7390 1 14 . 2 2 8 8 PHE N N 15 121.91 0.1 . 1 . . . . 11 PHE N . 7390 1 15 . 2 2 9 9 ILE H H 1 8.928 0.005 . 1 . . . . 12 ILE H . 7390 1 16 . 2 2 9 9 ILE N N 15 122.54 0.1 . 1 . . . . 12 ILE N . 7390 1 17 . 2 2 10 10 ASN H H 1 8.714 0.005 . 1 . . . . 13 ASN H . 7390 1 18 . 2 2 10 10 ASN N N 15 124.61 0.1 . 1 . . . . 13 ASN N . 7390 1 19 . 2 2 11 11 ARG H H 1 8.367 0.005 . 1 . . . . 14 ARG H . 7390 1 20 . 2 2 11 11 ARG N N 15 119.28 0.1 . 1 . . . . 14 ARG N . 7390 1 21 . 2 2 12 12 ASP H H 1 7.529 0.005 . 1 . . . . 15 ASP H . 7390 1 22 . 2 2 12 12 ASP N N 15 116.02 0.1 . 1 . . . . 15 ASP N . 7390 1 23 . 2 2 13 13 GLY H H 1 7.994 0.005 . 1 . . . . 16 GLY H . 7390 1 24 . 2 2 13 13 GLY N N 15 107.93 0.1 . 1 . . . . 16 GLY N . 7390 1 25 . 2 2 14 14 GLU H H 1 7.868 0.005 . 1 . . . . 17 GLU H . 7390 1 26 . 2 2 14 14 GLU N N 15 122.07 0.1 . 1 . . . . 17 GLU N . 7390 1 27 . 2 2 15 15 THR H H 1 8.518 0.005 . 1 . . . . 18 THR H . 7390 1 28 . 2 2 15 15 THR N N 15 118.55 0.1 . 1 . . . . 18 THR N . 7390 1 29 . 2 2 16 16 LEU H H 1 9.847 0.005 . 1 . . . . 19 LEU H . 7390 1 30 . 2 2 16 16 LEU N N 15 130.90 0.1 . 1 . . . . 19 LEU N . 7390 1 31 . 2 2 17 17 THR H H 1 8.677 0.005 . 1 . . . . 20 THR H . 7390 1 32 . 2 2 17 17 THR N N 15 122.41 0.1 . 1 . . . . 20 THR N . 7390 1 33 . 2 2 18 18 THR H H 1 8.637 0.005 . 1 . . . . 21 THR H . 7390 1 34 . 2 2 18 18 THR N N 15 122.34 0.1 . 1 . . . . 21 THR N . 7390 1 35 . 2 2 19 19 LYS H H 1 7.799 0.005 . 1 . . . . 22 LYS H . 7390 1 36 . 2 2 19 19 LYS N N 15 117.76 0.1 . 1 . . . . 22 LYS N . 7390 1 37 . 2 2 20 20 GLY H H 1 8.637 0.005 . 1 . . . . 23 GLY H . 7390 1 38 . 2 2 20 20 GLY N N 15 106.54 0.1 . 1 . . . . 23 GLY N . 7390 1 39 . 2 2 21 21 LYS H H 1 8.682 0.005 . 1 . . . . 24 LYS H . 7390 1 40 . 2 2 21 21 LYS N N 15 121.39 0.1 . 1 . . . . 24 LYS N . 7390 1 41 . 2 2 22 22 ILE H H 1 8.162 0.005 . 1 . . . . 25 ILE H . 7390 1 42 . 2 2 22 22 ILE N N 15 122.41 0.1 . 1 . . . . 25 ILE N . 7390 1 43 . 2 2 23 23 GLY H H 1 8.553 0.005 . 1 . . . . 26 GLY H . 7390 1 44 . 2 2 23 23 GLY N N 15 116.35 0.1 . 1 . . . . 26 GLY N . 7390 1 45 . 2 2 24 24 ASP H H 1 8.009 0.005 . 1 . . . . 27 ASP H . 7390 1 46 . 2 2 24 24 ASP N N 15 122.88 0.1 . 1 . . . . 27 ASP N . 7390 1 47 . 2 2 25 25 SER H H 1 9.517 0.005 . 1 . . . . 28 SER H . 7390 1 48 . 2 2 25 25 SER N N 15 117.35 0.1 . 1 . . . . 28 SER N . 7390 1 49 . 2 2 26 26 LEU H H 1 7.897 0.005 . 1 . . . . 29 LEU H . 7390 1 50 . 2 2 26 26 LEU N N 15 118.19 0.1 . 1 . . . . 29 LEU N . 7390 1 51 . 2 2 28 28 ASP H H 1 7.710 0.005 . 1 . . . . 31 ASP H . 7390 1 52 . 2 2 28 28 ASP N N 15 120.37 0.1 . 1 . . . . 31 ASP N . 7390 1 53 . 2 2 29 29 VAL H H 1 7.577 0.005 . 1 . . . . 32 VAL H . 7390 1 54 . 2 2 29 29 VAL N N 15 116.41 0.1 . 1 . . . . 32 VAL N . 7390 1 55 . 2 2 30 30 VAL H H 1 7.143 0.005 . 1 . . . . 33 VAL H . 7390 1 56 . 2 2 30 30 VAL N N 15 120.47 0.1 . 1 . . . . 33 VAL N . 7390 1 57 . 2 2 31 31 VAL H H 1 8.276 0.005 . 1 . . . . 34 VAL H . 7390 1 58 . 2 2 31 31 VAL N N 15 117.88 0.1 . 1 . . . . 34 VAL N . 7390 1 59 . 2 2 32 32 GLN H H 1 8.988 0.005 . 1 . . . . 35 GLN H . 7390 1 60 . 2 2 32 32 GLN N N 15 118.11 0.1 . 1 . . . . 35 GLN N . 7390 1 61 . 2 2 33 33 ASN H H 1 6.903 0.005 . 1 . . . . 36 ASN H . 7390 1 62 . 2 2 33 33 ASN N N 15 111.70 0.1 . 1 . . . . 36 ASN N . 7390 1 63 . 2 2 34 34 ASN H H 1 7.628 0.005 . 1 . . . . 37 ASN H . 7390 1 64 . 2 2 34 34 ASN N N 15 116.74 0.1 . 1 . . . . 37 ASN N . 7390 1 65 . 2 2 35 35 LEU H H 1 7.595 0.005 . 1 . . . . 38 LEU H . 7390 1 66 . 2 2 35 35 LEU N N 15 114.93 0.1 . 1 . . . . 38 LEU N . 7390 1 67 . 2 2 36 36 ASP H H 1 8.419 0.005 . 1 . . . . 39 ASP H . 7390 1 68 . 2 2 36 36 ASP N N 15 122.42 0.1 . 1 . . . . 39 ASP N . 7390 1 69 . 2 2 37 37 ILE H H 1 7.400 0.005 . 1 . . . . 40 ILE H . 7390 1 70 . 2 2 37 37 ILE N N 15 123.23 0.1 . 1 . . . . 40 ILE N . 7390 1 71 . 2 2 38 38 ASP H H 1 8.337 0.005 . 1 . . . . 41 ASP H . 7390 1 72 . 2 2 38 38 ASP N N 15 127.11 0.1 . 1 . . . . 41 ASP N . 7390 1 73 . 2 2 39 39 GLY H H 1 8.865 0.005 . 1 . . . . 42 GLY H . 7390 1 74 . 2 2 39 39 GLY N N 15 113.83 0.1 . 1 . . . . 42 GLY N . 7390 1 75 . 2 2 40 40 PHE H H 1 7.463 0.005 . 1 . . . . 43 PHE H . 7390 1 76 . 2 2 40 40 PHE N N 15 120.59 0.1 . 1 . . . . 43 PHE N . 7390 1 77 . 2 2 55 55 ILE H H 1 8.448 0.005 . 1 . . . . 58 ILE H . 7390 1 78 . 2 2 55 55 ILE N N 15 119.04 0.1 . 1 . . . . 58 ILE N . 7390 1 79 . 2 2 56 56 PHE H H 1 8.535 0.005 . 1 . . . . 59 PHE H . 7390 1 80 . 2 2 56 56 PHE N N 15 127.68 0.1 . 1 . . . . 59 PHE N . 7390 1 81 . 2 2 57 57 GLU H H 1 9.068 0.005 . 1 . . . . 60 GLU H . 7390 1 82 . 2 2 57 57 GLU N N 15 118.97 0.1 . 1 . . . . 60 GLU N . 7390 1 83 . 2 2 58 58 GLN H H 1 9.451 0.005 . 1 . . . . 61 GLN H . 7390 1 84 . 2 2 58 58 GLN N N 15 125.10 0.1 . 1 . . . . 61 GLN N . 7390 1 85 . 2 2 59 59 HIS H H 1 8.242 0.005 . 1 . . . . 62 HIS H . 7390 1 86 . 2 2 59 59 HIS N N 15 112.18 0.1 . 1 . . . . 62 HIS N . 7390 1 87 . 2 2 60 60 ILE H H 1 6.133 0.005 . 1 . . . . 63 ILE H . 7390 1 88 . 2 2 60 60 ILE N N 15 119.27 0.1 . 1 . . . . 63 ILE N . 7390 1 89 . 2 2 61 61 PHE H H 1 8.511 0.005 . 1 . . . . 64 PHE H . 7390 1 90 . 2 2 61 61 PHE N N 15 119.66 0.1 . 1 . . . . 64 PHE N . 7390 1 91 . 2 2 62 62 GLU H H 1 7.806 0.005 . 1 . . . . 65 GLU H . 7390 1 92 . 2 2 62 62 GLU N N 15 112.54 0.1 . 1 . . . . 65 GLU N . 7390 1 93 . 2 2 63 63 LYS H H 1 7.167 0.005 . 1 . . . . 66 LYS H . 7390 1 94 . 2 2 63 63 LYS N N 15 116.46 0.1 . 1 . . . . 66 LYS N . 7390 1 95 . 2 2 64 64 LEU H H 1 6.552 0.005 . 1 . . . . 67 LEU H . 7390 1 96 . 2 2 64 64 LEU N N 15 118.86 0.1 . 1 . . . . 67 LEU N . 7390 1 97 . 2 2 65 65 GLU H H 1 9.135 0.005 . 1 . . . . 68 GLU H . 7390 1 98 . 2 2 65 65 GLU N N 15 121.95 0.1 . 1 . . . . 68 GLU N . 7390 1 99 . 2 2 66 66 ALA H H 1 8.083 0.005 . 1 . . . . 69 ALA H . 7390 1 100 . 2 2 66 66 ALA N N 15 123.49 0.1 . 1 . . . . 69 ALA N . 7390 1 101 . 2 2 67 67 ILE H H 1 8.323 0.005 . 1 . . . . 70 ILE H . 7390 1 102 . 2 2 67 67 ILE N N 15 124.63 0.1 . 1 . . . . 70 ILE N . 7390 1 103 . 2 2 68 68 THR H H 1 7.720 0.005 . 1 . . . . 71 THR H . 7390 1 104 . 2 2 68 68 THR N N 15 117.36 0.1 . 1 . . . . 71 THR N . 7390 1 105 . 2 2 69 69 ASP H H 1 8.815 0.005 . 1 . . . . 72 ASP H . 7390 1 106 . 2 2 69 69 ASP N N 15 121.88 0.1 . 1 . . . . 72 ASP N . 7390 1 107 . 2 2 70 70 GLU H H 1 8.796 0.005 . 1 . . . . 73 GLU H . 7390 1 108 . 2 2 70 70 GLU N N 15 117.21 0.1 . 1 . . . . 73 GLU N . 7390 1 109 . 2 2 71 71 GLU H H 1 7.292 0.005 . 1 . . . . 74 GLU H . 7390 1 110 . 2 2 71 71 GLU N N 15 119.11 0.1 . 1 . . . . 74 GLU N . 7390 1 111 . 2 2 72 72 ASN H H 1 8.225 0.005 . 1 . . . . 75 ASN H . 7390 1 112 . 2 2 72 72 ASN N N 15 117.90 0.1 . 1 . . . . 75 ASN N . 7390 1 113 . 2 2 73 73 ASP H H 1 8.327 0.005 . 1 . . . . 76 ASP H . 7390 1 114 . 2 2 73 73 ASP N N 15 117.41 0.1 . 1 . . . . 76 ASP N . 7390 1 115 . 2 2 74 74 MET H H 1 7.201 0.005 . 1 . . . . 77 MET H . 7390 1 116 . 2 2 74 74 MET N N 15 116.92 0.1 . 1 . . . . 77 MET N . 7390 1 117 . 2 2 77 77 CYS H H 1 6.849 0.005 . 1 . . . . 80 CYS H . 7390 1 118 . 2 2 77 77 CYS N N 15 117.45 0.1 . 1 . . . . 80 CYS N . 7390 1 119 . 2 2 79 79 TYR H H 1 8.306 0.005 . 1 . . . . 82 TYR H . 7390 1 120 . 2 2 79 79 TYR N N 15 122.60 0.1 . 1 . . . . 82 TYR N . 7390 1 121 . 2 2 80 80 GLY H H 1 8.538 0.005 . 1 . . . . 83 GLY H . 7390 1 122 . 2 2 80 80 GLY N N 15 113.37 0.1 . 1 . . . . 83 GLY N . 7390 1 123 . 2 2 82 82 THR H H 1 8.722 0.005 . 1 . . . . 85 THR H . 7390 1 124 . 2 2 82 82 THR N N 15 117.11 0.1 . 1 . . . . 85 THR N . 7390 1 125 . 2 2 83 83 ASP H H 1 8.373 0.005 . 1 . . . . 86 ASP H . 7390 1 126 . 2 2 83 83 ASP N N 15 117.08 0.1 . 1 . . . . 86 ASP N . 7390 1 127 . 2 2 84 84 ARG H H 1 7.975 0.005 . 1 . . . . 87 ARG H . 7390 1 128 . 2 2 84 84 ARG N N 15 119.71 0.1 . 1 . . . . 87 ARG N . 7390 1 129 . 2 2 85 85 SER H H 1 6.739 0.005 . 1 . . . . 88 SER H . 7390 1 130 . 2 2 85 85 SER N N 15 119.27 0.1 . 1 . . . . 88 SER N . 7390 1 131 . 2 2 86 86 ARG H H 1 9.030 0.005 . 1 . . . . 89 ARG H . 7390 1 132 . 2 2 86 86 ARG N N 15 116.73 0.1 . 1 . . . . 89 ARG N . 7390 1 133 . 2 2 92 92 SER H H 1 7.864 0.005 . 1 . . . . 95 SER H . 7390 1 134 . 2 2 92 92 SER N N 15 120.63 0.1 . 1 . . . . 95 SER N . 7390 1 135 . 2 2 93 93 LEU H H 1 8.885 0.005 . 1 . . . . 96 LEU H . 7390 1 136 . 2 2 93 93 LEU N N 15 121.47 0.1 . 1 . . . . 96 LEU N . 7390 1 137 . 2 2 94 94 THR H H 1 7.638 0.005 . 1 . . . . 97 THR H . 7390 1 138 . 2 2 94 94 THR N N 15 113.52 0.1 . 1 . . . . 97 THR N . 7390 1 139 . 2 2 95 95 LYS H H 1 8.887 0.005 . 1 . . . . 98 LYS H . 7390 1 140 . 2 2 95 95 LYS N N 15 120.07 0.1 . 1 . . . . 98 LYS N . 7390 1 141 . 2 2 96 96 ALA H H 1 7.714 0.005 . 1 . . . . 99 ALA H . 7390 1 142 . 2 2 96 96 ALA N N 15 119.51 0.1 . 1 . . . . 99 ALA N . 7390 1 143 . 2 2 97 97 MET H H 1 7.424 0.005 . 1 . . . . 100 MET H . 7390 1 144 . 2 2 97 97 MET N N 15 115.24 0.1 . 1 . . . . 100 MET N . 7390 1 145 . 2 2 98 98 ASP H H 1 7.126 0.005 . 1 . . . . 101 ASP H . 7390 1 146 . 2 2 98 98 ASP N N 15 117.64 0.1 . 1 . . . . 101 ASP N . 7390 1 147 . 2 2 99 99 ASN H H 1 9.899 0.005 . 1 . . . . 102 ASN H . 7390 1 148 . 2 2 99 99 ASN N N 15 122.70 0.1 . 1 . . . . 102 ASN N . 7390 1 149 . 2 2 100 100 MET H H 1 8.261 0.005 . 1 . . . . 103 MET H . 7390 1 150 . 2 2 100 100 MET N N 15 117.67 0.1 . 1 . . . . 103 MET N . 7390 1 151 . 2 2 101 101 THR H H 1 8.374 0.005 . 1 . . . . 104 THR H . 7390 1 152 . 2 2 101 101 THR N N 15 116.03 0.1 . 1 . . . . 104 THR N . 7390 1 153 . 2 2 102 102 VAL H H 1 8.918 0.005 . 1 . . . . 105 VAL H . 7390 1 154 . 2 2 102 102 VAL N N 15 121.96 0.1 . 1 . . . . 105 VAL N . 7390 1 155 . 2 2 103 103 ARG H H 1 8.212 0.005 . 1 . . . . 106 ARG H . 7390 1 156 . 2 2 103 103 ARG N N 15 120.56 0.1 . 1 . . . . 106 ARG N . 7390 1 157 . 2 2 104 104 VAL H H 1 8.289 0.005 . 1 . . . . 107 VAL H . 7390 1 158 . 2 2 104 104 VAL N N 15 125.55 0.1 . 1 . . . . 107 VAL N . 7390 1 stop_ save_ save_Cc_reduced_CL _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Cc_reduced_CL _Assigned_chem_shift_list.Entry_ID 7390 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 7390 2 3 '3D 1H-15N NOESY' . . . 7390 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 SER H H 1 9.426 0.005 . 1 . . . . 2 SER H . 7390 2 2 . 1 1 7 7 SER N N 15 120.31 0.1 . 1 . . . . 2 SER N . 7390 2 3 . 1 1 11 11 GLY H H 1 8.723 0.005 . 1 . . . . 6 GLY H . 7390 2 4 . 1 1 11 11 GLY N N 15 107.70 0.1 . 1 . . . . 6 GLY N . 7390 2 5 . 1 1 12 12 ALA H H 1 7.962 0.005 . 1 . . . . 7 ALA H . 7390 2 6 . 1 1 12 12 ALA N N 15 124.81 0.1 . 1 . . . . 7 ALA N . 7390 2 7 . 1 1 14 14 LEU H H 1 7.901 0.005 . 1 . . . . 9 LEU H . 7390 2 8 . 1 1 14 14 LEU N N 15 123.73 0.1 . 1 . . . . 9 LEU N . 7390 2 9 . 1 1 15 15 PHE H H 1 8.737 0.005 . 1 . . . . 10 PHE H . 7390 2 10 . 1 1 15 15 PHE N N 15 120.23 0.1 . 1 . . . . 10 PHE N . 7390 2 11 . 1 1 20 20 LEU H H 1 7.148 0.005 . 1 . . . . 15 LEU H . 7390 2 12 . 1 1 20 20 LEU N N 15 121.31 0.1 . 1 . . . . 15 LEU N . 7390 2 13 . 1 1 21 21 GLN H H 1 8.543 0.005 . 1 . . . . 16 GLN H . 7390 2 14 . 1 1 21 21 GLN N N 15 116.01 0.1 . 1 . . . . 16 GLN N . 7390 2 15 . 1 1 23 23 HIS H H 1 6.323 0.005 . 1 . . . . 18 HIS H . 7390 2 16 . 1 1 23 23 HIS N N 15 115.46 0.1 . 1 . . . . 18 HIS N . 7390 2 17 . 1 1 24 24 THR H H 1 7.155 0.005 . 1 . . . . 19 THR H . 7390 2 18 . 1 1 24 24 THR N N 15 105.86 0.1 . 1 . . . . 19 THR N . 7390 2 19 . 1 1 25 25 VAL H H 1 7.254 0.005 . 1 . . . . 20 VAL H . 7390 2 20 . 1 1 25 25 VAL N N 15 108.18 0.1 . 1 . . . . 20 VAL N . 7390 2 21 . 1 1 27 27 LYS H H 1 8.570 0.005 . 1 . . . . 22 LYS H . 7390 2 22 . 1 1 27 27 LYS N N 15 125.44 0.1 . 1 . . . . 22 LYS N . 7390 2 23 . 1 1 28 28 GLY H H 1 9.156 0.005 . 1 . . . . 23 GLY H . 7390 2 24 . 1 1 28 28 GLY N N 15 117.93 0.1 . 1 . . . . 23 GLY N . 7390 2 25 . 1 1 29 29 GLY H H 1 7.772 0.005 . 1 . . . . 24 GLY H . 7390 2 26 . 1 1 29 29 GLY N N 15 108.25 0.1 . 1 . . . . 24 GLY N . 7390 2 27 . 1 1 32 32 LYS H H 1 7.608 0.005 . 1 . . . . 27 LYS H . 7390 2 28 . 1 1 32 32 LYS N N 15 125.53 0.1 . 1 . . . . 27 LYS N . 7390 2 29 . 1 1 36 36 ASN H H 1 10.563 0.005 . 1 . . . . 31 ASN H . 7390 2 30 . 1 1 36 36 ASN N N 15 124.44 0.1 . 1 . . . . 31 ASN N . 7390 2 31 . 1 1 37 37 LEU H H 1 7.664 0.005 . 1 . . . . 32 LEU H . 7390 2 32 . 1 1 37 37 LEU N N 15 121.17 0.1 . 1 . . . . 32 LEU N . 7390 2 33 . 1 1 42 42 GLY H H 1 8.600 0.005 . 1 . . . . 37 GLY H . 7390 2 34 . 1 1 42 42 GLY N N 15 109.93 0.1 . 1 . . . . 37 GLY N . 7390 2 35 . 1 1 44 44 HIS H H 1 7.799 0.005 . 1 . . . . 39 HIS H . 7390 2 36 . 1 1 44 44 HIS N N 15 115.45 0.1 . 1 . . . . 39 HIS N . 7390 2 37 . 1 1 45 45 SER H H 1 8.518 0.005 . 1 . . . . 40 SER H . 7390 2 38 . 1 1 45 45 SER N N 15 115.25 0.1 . 1 . . . . 40 SER N . 7390 2 39 . 1 1 46 46 GLY H H 1 8.115 0.005 . 1 . . . . 41 GLY H . 7390 2 40 . 1 1 46 46 GLY N N 15 113.00 0.1 . 1 . . . . 41 GLY N . 7390 2 41 . 1 1 48 48 ALA H H 1 8.530 0.005 . 1 . . . . 43 ALA H . 7390 2 42 . 1 1 48 48 ALA N N 15 125.44 0.1 . 1 . . . . 43 ALA N . 7390 2 43 . 1 1 49 49 GLU H H 1 8.690 0.005 . 1 . . . . 44 GLU H . 7390 2 44 . 1 1 49 49 GLU N N 15 125.17 0.1 . 1 . . . . 44 GLU N . 7390 2 45 . 1 1 51 51 TYR H H 1 6.948 0.005 . 1 . . . . 46 TYR H . 7390 2 46 . 1 1 51 51 TYR N N 15 119.71 0.1 . 1 . . . . 46 TYR N . 7390 2 47 . 1 1 52 52 SER H H 1 6.952 0.005 . 1 . . . . 47 SER H . 7390 2 48 . 1 1 52 52 SER N N 15 122.71 0.1 . 1 . . . . 47 SER N . 7390 2 49 . 1 1 53 53 TYR H H 1 8.069 0.005 . 1 . . . . 48 TYR H . 7390 2 50 . 1 1 53 53 TYR N N 15 125.29 0.1 . 1 . . . . 48 TYR N . 7390 2 51 . 1 1 54 54 THR H H 1 10.162 0.005 . 1 . . . . 49 THR H . 7390 2 52 . 1 1 54 54 THR N N 15 112.71 0.1 . 1 . . . . 49 THR N . 7390 2 53 . 1 1 55 55 ASP H H 1 8.619 0.005 . 1 . . . . 50 ASP H . 7390 2 54 . 1 1 55 55 ASP N N 15 120.36 0.1 . 1 . . . . 50 ASP N . 7390 2 55 . 1 1 56 56 ALA H H 1 7.663 0.005 . 1 . . . . 51 ALA H . 7390 2 56 . 1 1 56 56 ALA N N 15 118.86 0.1 . 1 . . . . 51 ALA N . 7390 2 57 . 1 1 57 57 ASN H H 1 8.161 0.005 . 1 . . . . 52 ASN H . 7390 2 58 . 1 1 57 57 ASN N N 15 119.00 0.1 . 1 . . . . 52 ASN N . 7390 2 59 . 1 1 58 58 ILE H H 1 7.522 0.005 . 1 . . . . 53 ILE H . 7390 2 60 . 1 1 58 58 ILE N N 15 120.37 0.1 . 1 . . . . 53 ILE N . 7390 2 61 . 1 1 59 59 LYS H H 1 8.997 0.005 . 1 . . . . 54 LYS H . 7390 2 62 . 1 1 59 59 LYS N N 15 118.74 0.1 . 1 . . . . 54 LYS N . 7390 2 63 . 1 1 60 60 LYS H H 1 7.314 0.005 . 1 . . . . 55 LYS H . 7390 2 64 . 1 1 60 60 LYS N N 15 119.29 0.1 . 1 . . . . 55 LYS N . 7390 2 65 . 1 1 61 61 ASN H H 1 6.833 0.005 . 1 . . . . 56 ASN H . 7390 2 66 . 1 1 61 61 ASN N N 15 112.48 0.1 . 1 . . . . 56 ASN N . 7390 2 67 . 1 1 62 62 VAL H H 1 7.196 0.005 . 1 . . . . 57 VAL H . 7390 2 68 . 1 1 62 62 VAL N N 15 115.66 0.1 . 1 . . . . 57 VAL N . 7390 2 69 . 1 1 63 63 LEU H H 1 8.167 0.005 . 1 . . . . 58 LEU H . 7390 2 70 . 1 1 63 63 LEU N N 15 128.07 0.1 . 1 . . . . 58 LEU N . 7390 2 71 . 1 1 64 64 TRP H H 1 7.779 0.005 . 1 . . . . 59 TRP H . 7390 2 72 . 1 1 64 64 TRP N N 15 128.85 0.1 . 1 . . . . 59 TRP N . 7390 2 73 . 1 1 66 66 GLU H H 1 10.133 0.005 . 1 . . . . 61 GLU H . 7390 2 74 . 1 1 66 66 GLU N N 15 116.75 0.1 . 1 . . . . 61 GLU N . 7390 2 75 . 1 1 67 67 ASN H H 1 8.111 0.005 . 1 . . . . 62 ASN H . 7390 2 76 . 1 1 67 67 ASN N N 15 115.68 0.1 . 1 . . . . 62 ASN N . 7390 2 77 . 1 1 68 68 ASN H H 1 9.416 0.005 . 1 . . . . 63 ASN H . 7390 2 78 . 1 1 68 68 ASN N N 15 121.91 0.1 . 1 . . . . 63 ASN N . 7390 2 79 . 1 1 69 69 MET H H 1 8.842 0.005 . 1 . . . . 64 MET H . 7390 2 80 . 1 1 69 69 MET N N 15 121.32 0.1 . 1 . . . . 64 MET N . 7390 2 81 . 1 1 70 70 SER H H 1 7.686 0.005 . 1 . . . . 65 SER H . 7390 2 82 . 1 1 70 70 SER N N 15 113.74 0.1 . 1 . . . . 65 SER N . 7390 2 83 . 1 1 71 71 GLU H H 1 7.630 0.005 . 1 . . . . 66 GLU H . 7390 2 84 . 1 1 71 71 GLU N N 15 120.54 0.1 . 1 . . . . 66 GLU N . 7390 2 85 . 1 1 72 72 TYR H H 1 8.266 0.005 . 1 . . . . 67 TYR H . 7390 2 86 . 1 1 72 72 TYR N N 15 121.59 0.1 . 1 . . . . 67 TYR N . 7390 2 87 . 1 1 74 74 THR H H 1 7.138 0.005 . 1 . . . . 69 THR H . 7390 2 88 . 1 1 74 74 THR N N 15 115.65 0.1 . 1 . . . . 69 THR N . 7390 2 89 . 1 1 75 75 ASN H H 1 6.063 0.005 . 1 . . . . 70 ASN H . 7390 2 90 . 1 1 75 75 ASN N N 15 108.24 0.1 . 1 . . . . 70 ASN N . 7390 2 91 . 1 1 77 77 LYS H H 1 7.585 0.005 . 1 . . . . 72 LYS H . 7390 2 92 . 1 1 77 77 LYS N N 15 113.20 0.1 . 1 . . . . 72 LYS N . 7390 2 93 . 1 1 78 78 LYS H H 1 6.826 0.005 . 1 . . . . 73 LYS H . 7390 2 94 . 1 1 78 78 LYS N N 15 117.58 0.1 . 1 . . . . 73 LYS N . 7390 2 95 . 1 1 79 79 TYR H H 1 7.211 0.005 . 1 . . . . 74 TYR H . 7390 2 96 . 1 1 79 79 TYR N N 15 119.19 0.1 . 1 . . . . 74 TYR N . 7390 2 97 . 1 1 80 80 ILE H H 1 8.153 0.005 . 1 . . . . 75 ILE H . 7390 2 98 . 1 1 80 80 ILE N N 15 113.34 0.1 . 1 . . . . 75 ILE N . 7390 2 99 . 1 1 82 82 GLY H H 1 8.591 0.005 . 1 . . . . 77 GLY H . 7390 2 100 . 1 1 82 82 GLY N N 15 111.74 0.1 . 1 . . . . 77 GLY N . 7390 2 101 . 1 1 83 83 THR H H 1 8.131 0.005 . 1 . . . . 78 THR H . 7390 2 102 . 1 1 83 83 THR N N 15 114.99 0.1 . 1 . . . . 78 THR N . 7390 2 103 . 1 1 87 87 PHE H H 1 5.823 0.005 . 1 . . . . 82 PHE H . 7390 2 104 . 1 1 87 87 PHE N N 15 117.21 0.1 . 1 . . . . 82 PHE N . 7390 2 105 . 1 1 91 91 LYS H H 1 8.150 0.005 . 1 . . . . 86 LYS H . 7390 2 106 . 1 1 91 91 LYS N N 15 119.72 0.1 . 1 . . . . 86 LYS N . 7390 2 107 . 1 1 93 93 GLU H H 1 8.906 0.005 . 1 . . . . 88 GLU H . 7390 2 108 . 1 1 93 93 GLU N N 15 129.10 0.1 . 1 . . . . 88 GLU N . 7390 2 109 . 1 1 96 96 ARG H H 1 7.411 0.005 . 1 . . . . 91 ARG H . 7390 2 110 . 1 1 96 96 ARG N N 15 117.96 0.1 . 1 . . . . 91 ARG N . 7390 2 111 . 1 1 97 97 ASN H H 1 8.655 0.005 . 1 . . . . 92 ASN H . 7390 2 112 . 1 1 97 97 ASN N N 15 117.70 0.1 . 1 . . . . 92 ASN N . 7390 2 113 . 1 1 98 98 ASP H H 1 8.622 0.005 . 1 . . . . 93 ASP H . 7390 2 114 . 1 1 98 98 ASP N N 15 125.43 0.1 . 1 . . . . 93 ASP N . 7390 2 115 . 1 1 99 99 LEU H H 1 8.525 0.005 . 1 . . . . 94 LEU H . 7390 2 116 . 1 1 99 99 LEU N N 15 120.62 0.1 . 1 . . . . 94 LEU N . 7390 2 117 . 1 1 100 100 ILE H H 1 9.140 0.005 . 1 . . . . 95 ILE H . 7390 2 118 . 1 1 100 100 ILE N N 15 120.13 0.1 . 1 . . . . 95 ILE N . 7390 2 119 . 1 1 101 101 THR H H 1 8.122 0.005 . 1 . . . . 96 THR H . 7390 2 120 . 1 1 101 101 THR N N 15 117.60 0.1 . 1 . . . . 96 THR N . 7390 2 121 . 1 1 102 102 TYR H H 1 7.748 0.005 . 1 . . . . 97 TYR H . 7390 2 122 . 1 1 102 102 TYR N N 15 119.73 0.1 . 1 . . . . 97 TYR N . 7390 2 123 . 1 1 103 103 LEU H H 1 9.273 0.005 . 1 . . . . 98 LEU H . 7390 2 124 . 1 1 103 103 LEU N N 15 120.47 0.1 . 1 . . . . 98 LEU N . 7390 2 125 . 1 1 104 104 LYS H H 1 8.627 0.005 . 1 . . . . 99 LYS H . 7390 2 126 . 1 1 104 104 LYS N N 15 120.67 0.1 . 1 . . . . 99 LYS N . 7390 2 127 . 1 1 105 105 LYS H H 1 6.389 0.005 . 1 . . . . 100 LYS H . 7390 2 128 . 1 1 105 105 LYS N N 15 115.30 0.1 . 1 . . . . 100 LYS N . 7390 2 129 . 1 1 106 106 ALA H H 1 8.229 0.005 . 1 . . . . 101 ALA H . 7390 2 130 . 1 1 106 106 ALA N N 15 119.69 0.1 . 1 . . . . 101 ALA N . 7390 2 131 . 1 1 107 107 THR H H 1 7.176 0.005 . 1 . . . . 102 THR H . 7390 2 132 . 1 1 107 107 THR N N 15 102.32 0.1 . 1 . . . . 102 THR N . 7390 2 133 . 1 1 108 108 GLU H H 1 6.606 0.005 . 1 . . . . 103 GLU H . 7390 2 134 . 1 1 108 108 GLU N N 15 126.18 0.1 . 1 . . . . 103 GLU N . 7390 2 stop_ save_